1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone

C17H23NO3 — CID 13223048

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C17H23NO3/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyFAYSYYRPENLEGV-CVEARBPZSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone (PubChem CID 13223048) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
PubChem CID13223048
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C17H23NO3/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyFAYSYYRPENLEGV-CVEARBPZSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone (CID 13223048) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
The InChIKey is FAYSYYRPENLEGV-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(19)12-6-7-14-13(10-12)15(18-8-4-5-9-18)16(20)17(2,3)21-14/h6-7,10,15-16,20H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone has a molecular weight of 289.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl]ethanone is sourced from PubChem (CID 13223048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).